(1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid

C34H52O4 — CID 162436793

About (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid

(1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 162436793) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid
• PubChem CID: 162436793
• Molecular Formula: C34H52O4
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.39
• IUPAC Name: (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CC[C@H]1C=C(CC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)O)[C@H]1C(=O)O
• InChI: InChI=1S/C34H52O4/c1-24(2)12-8-14-26(5)16-10-17-28(7)20-21-30-22-29(23-31(33(35)36)32(30)34(37)38)19-11-18-27(6)15-9-13-25(3)4/h12-13,16,18,22,30-32H,7-11,14-15,17,19-21,23H2,1-6H3,(H,35,36)(H,37,38)/b26-16+,27-18+/t30-,31-,32-/m0/s1
• InChIKey: MPAZTQLAERQYBR-ZGNMKRJUSA-N
• XLogP: 9.62
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid?

The IUPAC name of (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid (CID 162436793) is (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid.

What is the SMILES notation for (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid?

The canonical SMILES for (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid is C=C(CC/C=C(\C)CCC=C(C)C)CC[C@H]1C=C(CC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)O)[C@H]1C(=O)O.

What is the InChIKey of (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid?

The InChIKey is MPAZTQLAERQYBR-ZGNMKRJUSA-N. The full InChI is InChI=1S/C34H52O4/c1-24(2)12-8-14-26(5)16-10-17-28(7)20-21-30-22-29(23-31(33(35)36)32(30)34(37)38)19-11-18-27(6)15-9-13-25(3)4/h12-13,16,18,22,30-32H,7-11,14-15,17,19-21,23H2,1-6H3,(H,35,36)(H,37,38)/b26-16+,27-18+/t30-,31-,32-/m0/s1.

What are the key properties of (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid?

(1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 524.79 g/mol, XLogP of 9.62, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 162436793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).